2,2,2-trifluoroethyl N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)carbamate

• ChemBase ID: 281085
• Molecular Formular: C10H6F5NO4
• Molecular Mass: 299.150956
• Monoisotopic Mass: 299.02169878
• SMILES: C1(Oc2c(O1)ccc(c2)NC(=O)OCC(F)(F)F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OC(O2)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C10H6F5NO4/c11-9(12,13)4-18-8(17)16-5-1-2-6-7(3-5)20-10(14,15)19-6/h1-3H,4H2,(H,16,17)
• InChIKey: VDJQRGMVIGOVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(2,2-difluoro-1,3-benzodioxol-5-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 2,2-difluoro-1,3-benzodioxol-5-ylcarbamate

Database IDs

• MDL Number: MFCD11099830
• PubChem SID: 180666616
• PubChem CID: 39871490

CALCULATED PROPERTIES

• Acid pKa: 12.96469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8013215
• LogD (pH = 7.4): 3.8013203
• Log P: 3.8013215
• Molar Refractivity: 51.8315 cm^3
• Polarizability: 19.861574 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.008

Product Information

• Purity: 95%